From 91f41e2c2527bae0be212237a5c312b935b531df Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Mon, 9 Nov 2026 12:38:38 +0000 Subject: [PATCH] Build for Python 3.12-3.14 and drop 3.10 and 3.11. --- .github/workflows/devel.yaml | 6 +++--- .github/workflows/main.yaml | 2 +- .github/workflows/pr.yaml | 6 +++--- CHANGELOG.md | 1 + pixi.toml | 2 +- pyproject.toml | 2 +- 6 files changed, 10 insertions(+), 9 deletions(-) diff --git a/.github/workflows/devel.yaml b/.github/workflows/devel.yaml index dbae51f..a983e82 100644 --- a/.github/workflows/devel.yaml +++ b/.github/workflows/devel.yaml @@ -13,7 +13,7 @@ jobs: max-parallel: 9 fail-fast: false matrix: - python-version: ["3.10", "3.11", "3.12"] + python-version: ["3.12", "3.13", "3.14"] platform: - { name: "linux", os: "ubuntu-latest", shell: "bash -l {0}" } - { name: "macos", os: "macos-latest", shell: "bash -l {0}" } @@ -21,10 +21,10 @@ jobs: # Exclude all but the latest Python from macOS - platform: { name: "macos", os: "macos-latest", shell: "bash -l {0}" } - python-version: "3.10" + python-version: "3.12" - platform: { name: "macos", os: "macos-latest", shell: "bash -l {0}" } - python-version: "3.11" + python-version: "3.13" environment: name: ghostly-build defaults: diff --git a/.github/workflows/main.yaml b/.github/workflows/main.yaml index 60f2a39..7b02018 100644 --- a/.github/workflows/main.yaml +++ b/.github/workflows/main.yaml @@ -16,7 +16,7 @@ jobs: max-parallel: 9 fail-fast: false matrix: - python-version: ["3.10", "3.11", "3.12"] + python-version: ["3.12", "3.13", "3.14"] platform: - { name: "linux", os: "ubuntu-latest", shell: "bash -l {0}" } - { name: "macos", os: "macos-latest", shell: "bash -l {0}" } diff --git a/.github/workflows/pr.yaml b/.github/workflows/pr.yaml index 43e5a06..d5c3191 100644 --- a/.github/workflows/pr.yaml +++ b/.github/workflows/pr.yaml @@ -12,7 +12,7 @@ jobs: max-parallel: 9 fail-fast: false matrix: - python-version: ["3.10", "3.11", "3.12"] + python-version: ["3.12", "3.13", "3.14"] platform: - { name: "linux", os: "ubuntu-latest", shell: "bash -l {0}" } - { name: "macos", os: "macos-latest", shell: "bash -l {0}" } @@ -20,10 +20,10 @@ jobs: # Exclude all but the latest Python from macOS - platform: { name: "macos", os: "macos-latest", shell: "bash -l {0}" } - python-version: "3.10" + python-version: "3.12" - platform: { name: "macos", os: "macos-latest", shell: "bash -l {0}" } - python-version: "3.11" + python-version: "3.13" environment: name: ghostly-build defaults: diff --git a/CHANGELOG.md b/CHANGELOG.md index f35e4f8..f29cd59 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -9,6 +9,7 @@ Changelog * Fixed ``--stiffen-rotamers`` placing the minimum of every stiffened dihedral at 0 degrees (cis), which eclipsed the ghosts with the anchor and stacked multiple ghosts on the same bridge. The minimum is now the dihedral angle measured in the end state where the ghosts are physical [#19](https://github.com/OpenBioSim/ghostly/pull/19). * Added ``--single-well-anchors`` and ``--k-single-well`` to replace surviving anchor dihedrals with a single-well cosine potential whose minimum is the geometry of the end state where the ghost is physical. Multi-well anchors, e.g. the n=2 term of a dummy hydrogen on a carbonyl oxygen, can trap ghosts in an alternative well at intermediate lambda, giving hysteresis between independently equilibrated windows. Anchors with zero force constants or an ill-defined reference dihedral are left unchanged. (Default: False, 5 kcal/mol) [#19](https://github.com/OpenBioSim/ghostly/pull/19). * Record the options used for each modification in a ``ghostly_options`` property on each modified molecule, and raise an error when modifying a system that has already been modified, unless ``--force`` is used. Forced modifications are applied on top of the existing ones [#20](https://github.com/OpenBioSim/ghostly/pull/20). +* Added support for Python 3.13 and 3.14, and dropped support for Python 3.10 and 3.11. [2026.2.0](https://github.com/openbiosim/ghostly/compare/2026.1.0...2026.2.0) - Sep 2026 ---------------------------------------------------------------------------------------- diff --git a/pixi.toml b/pixi.toml index 33a5725..c3fdd8f 100644 --- a/pixi.toml +++ b/pixi.toml @@ -4,7 +4,7 @@ channels = ["conda-forge", "openbiosim/label/dev"] platforms = ["linux-64", "linux-aarch64", "osx-arm64", "win-64"] [dependencies] -python = ">=3.10" +python = ">=3.12" loguru = "*" [target.linux-64.dependencies] diff --git a/pyproject.toml b/pyproject.toml index 908968a..f50de2e 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -9,7 +9,7 @@ authors = [ ] description = "Ghost atom bonded modifications for alchemical free energy simulations" readme = "README.md" -requires-python = ">=3.8" +requires-python = ">=3.12" license = {text = "GPL-3.0-or-later"} dynamic = ["version"]